The scope of this article is to present an overview of the Density Functional based Tight
Binding (DFTB) method and its applications. The paper introduces the basics of DFTB and …

In this second paper, we develop transferable semiempirical extended Hückel theoretical
(EHT) parameters for the electronic structure of another technologically important material …

The smallest triple ring tubular silicon cluster Mn2@ Si15 is reported for the first time.
Theoretical structural identification shows that the Mn2@ Si15 tubular structure whose triple …

Molecular complexes and clusters provide bridges between molecular and solid states
physics. Containing tens to few thousands of atoms, such systems can hardly be …

A semiempirical model for carbon clusters modeling is presented, along with structural and
dynamical applications. The model is a tight-binding scheme with additional one-and two …

In this work, we propose the application of a self-consistent extended Hückel tight-binding
(EHTB) method in the computation of the absorption optical spectrum of molecules within the …

A recently developed non-conventional tight-binding method was applied in combination
with molecular dynamics to compute the geometric structures and cohesion energies of …

Silicon clusters with a diamond-like core and energetically competitive non-diamond
clusters were studied using the nonconventional tight-binding molecular dynamics …

Currently, the density functional based tight binding (DFTB) method is widely used and very
important in the material and technology sciences. This is due to the DFTB-based theoretical …

Silicon is one of the most important semi conducting materials employed in microelectronic
technologies. This chapter is dedicated to review the enormous effort made during the last …